STRUCTURE OF MIXED-SOLVENT ELECTROLYTE-SOLUTIONS VIA GIBBS ENSEMBLE MONTE-CARLO SIMULATION

被引：10

作者：

CHIALVO, AA ^{[1
]}

CUMMINGS, PT ^{[1
]}

机构：

[1] UNIV VIRGINIA,DEPT CHEM ENGN,THORNTORN HALL,CHARLOTTESVILLE,VA 22903

来源：

MOLECULAR SIMULATION | 1993年 / 11卷 / 2-4期

关键词：

SALT EFFECT; MIXED SOLVENTS; ELECTROLYTE SOLUTIONS; SOLVATION SHELLS;

D O I：

10.1080/08927029308022506

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Previously reported Gibbs ensemble Monte Carlo simulations of vapor-liquid equilibrium in methanol-water and methanol-water-NaCl mixtures are extended to permit study of the microscopic structure of the liquid phases of these systems. The salt effect in a prototypical mixed solvent electrolyte solution (water-methanol-NaCl) is microscopically interpreted in terms of the structural changes undergone by the solvation shells of the ions in the liquid phase of water-methanol-NaCl systems in vapor-liquid equilibrium at constant pressure.

引用

页码：163 / 175

页数：13

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